4-[5-(2-chloro-4-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]morpholine

C13H14ClFN4O — CID 121498404

IUPAC4-[5-(2-chloro-4-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]morpholine
SMILESCn1nc(-c2ccc(F)cc2Cl)nc1N1CCOCC1
InChIInChI=1S/C13H14ClFN4O/c1-18-13(19-4-6-20-7-5-19)16-12(17-18)10-3-2-9(15)8-11(10)14/h2-3,8H,4-7H2,1H3
InChIKeyPYWYXEGGCASDQL-UHFFFAOYSA-N
MW296.73 g/mol
LogP2.11
Rot. Bonds2

About 4-[5-(2-chloro-4-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]morpholine

4-[5-(2-chloro-4-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]morpholine (PubChem CID 121498404) has the molecular formula C13H14ClFN4O and a molecular weight of 296.73 g/mol. Its IUPAC name is 4-[5-(2-chloro-4-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name4-[5-(2-chloro-4-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]morpholine
PubChem CID121498404
Molecular FormulaC13H14ClFN4O
Molecular Weight296.73 g/mol
Exact Mass296.08
IUPAC Name4-[5-(2-chloro-4-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]morpholine
SMILESCn1nc(-c2ccc(F)cc2Cl)nc1N1CCOCC1
InChIInChI=1S/C13H14ClFN4O/c1-18-13(19-4-6-20-7-5-19)16-12(17-18)10-3-2-9(15)8-11(10)14/h2-3,8H,4-7H2,1H3
InChIKeyPYWYXEGGCASDQL-UHFFFAOYSA-N
XLogP2.11
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.73
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]morpholine
CID 140655061
4-[5-[2-[(2-chlorophenyl)methoxy]phenyl]-2-methyl-1,2,4-triazol-3-yl]morpholine
CID 121499119
4-(2-chloro-4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-amine
CID 115505122
4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-yl]morpholine
CID 72842375
tert-butyl N-[(E)-2-[[3-chloro-4-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-enyl]-N-methylcarbamate
CID 146512204
N,N-dimethyl-3-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)pyridin-2-amine
CID 155914199
5-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)pyridin-3-amine
CID 72919049
4-[2-methyl-5-(4-pyrazol-1-ylphenyl)-1,2,4-triazol-3-yl]morpholine
CID 72897554
4-(5-bromo-2-methyl-1,2,4-triazol-3-yl)morpholine
CID 51000286
2,4-dichloro-6-(2-chloro-4-fluorophenyl)-1,3,5-triazine
CID 115504981
5-chloro-3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazole
CID 62944891
5-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazole-4-carboxylic acid
CID 66614030

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-chloro-4-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of 4-[5-(2-chloro-4-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]morpholine (CID 121498404) is 4-[5-(2-chloro-4-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for 4-[5-(2-chloro-4-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for 4-[5-(2-chloro-4-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]morpholine is Cn1nc(-c2ccc(F)cc2Cl)nc1N1CCOCC1.
What is the InChIKey of 4-[5-(2-chloro-4-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]morpholine?
The InChIKey is PYWYXEGGCASDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN4O/c1-18-13(19-4-6-20-7-5-19)16-12(17-18)10-3-2-9(15)8-11(10)14/h2-3,8H,4-7H2,1H3.
What are the key properties of 4-[5-(2-chloro-4-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]morpholine?
4-[5-(2-chloro-4-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]morpholine has a molecular weight of 296.73 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-chloro-4-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 121498404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).